| Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization VD Ustach, SK Lakkaraju, S Jo, W Yu, W Jiang, AD MacKerell Jr Journal of chemical information and modeling 59 (6), 3018-3035, 2019 | 55 | 2019 |
| Direct phase equilibrium simulations of NIPAM oligomers in water V Boţan, V Ustach, R Faller, K Leonhard The Journal of Physical Chemistry B 120 (13), 3434-3440, 2016 | 42 | 2016 |
| Tunable permeability of cross-linked microcapsules from pH-responsive amphiphilic diblock copolymers: a dissipative particle dynamics study Z Wang, J Gao, V Ustach, C Li, S Sun, S Hu, R Faller Langmuir 33 (29), 7288-7297, 2017 | 32 | 2017 |
| Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation H Goel, A Hazel, VD Ustach, S Jo, W Yu, AD MacKerell Chemical Science 12 (25), 8844-8858, 2021 | 27 | 2021 |
| Impact of electronic polarizability on protein-functional group interactions H Goel, W Yu, VD Ustach, AH Aytenfisu, D Sun, AD MacKerell Physical Chemistry Chemical Physics 22 (13), 6848-6860, 2020 | 20 | 2020 |
| Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics V Boţan, VD Ustach, K Leonhard, R Faller The Journal of Physical Chemistry B 121 (45), 10394-10406, 2017 | 17 | 2017 |
| The raspberry model for protein-like particles: Ellipsoids and confinement in cylindrical pores VD Ustach, R Faller The European Physical Journal Special Topics 225 (8-9), 1643-1662, 2016 | 12 | 2016 |
| Molecular Dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels JW Tringe, N Ileri, HW Levie, P Stroeve, V Ustach, R Faller, P Renaud Chemical Physics 457, 19-27, 2015 | 8 | 2015 |
| Prediction of purification of biopharmeceuticals with molecular dynamics V Ustach, R Faller APS March Meeting Abstracts 2017, A25. 005, 2017 | | 2017 |
